data_OYG # _chem_comp.id OYG _chem_comp.name "6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-18 _chem_comp.pdbx_modified_date 2020-02-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 194.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6PUH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal OYG N N1 N 0 1 N N N -45.136 36.227 190.018 -2.569 0.938 -0.037 N OYG 1 OYG C C1 C 0 1 N N N -48.147 30.909 191.778 4.466 -1.108 -0.109 C OYG 2 OYG C1 C2 C 0 1 N N N -48.909 32.030 192.437 3.430 -0.016 -0.030 C1 OYG 3 OYG C2 C3 C 0 1 N N N -48.468 33.410 192.200 2.067 -0.346 0.030 C2 OYG 4 OYG C3 C4 C 0 1 N N N -47.403 33.646 191.413 1.132 0.638 0.102 C3 OYG 5 OYG C4 C5 C 0 1 N N N -46.846 34.961 191.088 -0.290 0.300 0.052 C4 OYG 6 OYG C5 C6 C 0 1 N N N -45.654 34.996 190.392 -1.258 1.291 0.007 C5 OYG 7 OYG C6 C7 C 0 1 N N N -44.797 33.836 190.001 -0.860 2.745 0.008 C6 OYG 8 OYG C7 C8 C 0 1 N N N -45.735 37.420 190.318 -2.949 -0.349 -0.039 C7 OYG 9 OYG C8 C9 C 0 1 N N N -47.531 36.179 191.451 -0.738 -1.104 0.049 C8 OYG 10 OYG N1 N2 N 0 1 N N N -46.907 37.335 191.024 -2.063 -1.358 0.003 N1 OYG 11 OYG O1 O1 O 0 1 N N N -45.263 38.496 189.967 -4.135 -0.610 -0.080 O1 OYG 12 OYG O2 O2 O 0 1 N N N -48.570 36.258 192.105 0.069 -2.014 0.087 O2 OYG 13 OYG H1 H1 H 0 1 N N N -44.280 36.244 189.502 -3.246 1.632 -0.065 H1 OYG 14 OYG H2 H2 H 0 1 N N N -48.606 29.946 192.045 5.460 -0.662 -0.147 H2 OYG 15 OYG H3 H3 H 0 1 N N N -48.176 31.038 190.686 4.388 -1.747 0.771 H3 OYG 16 OYG H4 H4 H 0 1 N N N -47.102 30.925 192.121 4.299 -1.703 -1.006 H4 OYG 17 OYG H7 H7 H 0 1 N Y N -48.997 34.233 192.656 1.761 -1.382 0.020 H7 OYG 18 OYG H8 H8 H 0 1 N Y N -46.913 32.786 190.981 1.439 1.669 0.195 H8 OYG 19 OYG H9 H9 H 0 1 N N N -45.273 32.901 190.331 -1.755 3.367 -0.031 H9 OYG 20 OYG H10 H10 H 0 1 N N N -44.677 33.821 188.908 -0.302 2.969 0.917 H10 OYG 21 OYG H11 H11 H 0 1 N N N -43.810 33.933 190.477 -0.236 2.951 -0.862 H11 OYG 22 OYG H12 H12 H 0 1 N N N -47.356 38.198 191.253 -2.377 -2.276 0.000 H12 OYG 23 OYG O3 O3 O 0 1 N N N -49.993 31.527 193.208 3.774 1.149 -0.018 O3 OYG 24 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal OYG O1 C7 DOUB N N 1 OYG C6 C5 SING N N 2 OYG N C7 SING N N 3 OYG N C5 SING N N 4 OYG C7 N1 SING N N 5 OYG C5 C4 DOUB N N 6 OYG N1 C8 SING N N 7 OYG C4 C3 SING N N 8 OYG C4 C8 SING N N 9 OYG C3 C2 DOUB N E 10 OYG C8 O2 DOUB N N 11 OYG C C1 SING N N 12 OYG C2 C1 SING N N 13 OYG N H1 SING N N 14 OYG C H2 SING N N 15 OYG C H3 SING N N 16 OYG C H4 SING N N 17 OYG C2 H7 SING N N 18 OYG C3 H8 SING N N 19 OYG C6 H9 SING N N 20 OYG C6 H10 SING N N 21 OYG C6 H11 SING N N 22 OYG N1 H12 SING N N 23 OYG C1 O3 DOUB N N 24 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor OYG SMILES ACDLabs 12.01 "N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O" OYG InChI InChI 1.03 "InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+" OYG InChIKey InChI 1.03 BUVNCCASAGRUIE-ONEGZZNKSA-N OYG SMILES_CANONICAL CACTVS 3.385 "CC(=O)/C=C/C1=C(C)NC(=O)NC1=O" OYG SMILES CACTVS 3.385 "CC(=O)C=CC1=C(C)NC(=O)NC1=O" OYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C" OYG SMILES "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NC(=O)N1)C=CC(=O)C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier OYG "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione" OYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methyl-5-[(~{E})-3-oxidanylidenebut-1-enyl]-1~{H}-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OYG "Create component" 2019-07-18 RCSB OYG "Initial release" 2020-02-19 RCSB ##